3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile

C30H33ClF2N6O — CID 164574692

About 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile

3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile (PubChem CID 164574692) has the molecular formula C30H33ClF2N6O and a molecular weight of 567.08 g/mol. Its IUPAC name is 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile
• PubChem CID: 164574692
• Molecular Formula: C30H33ClF2N6O
• Molecular Weight: 567.08 g/mol
• Exact Mass: 566.24
• IUPAC Name: 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile
• SMILES: CCCC(O)(CCC(C)CC)c1ncc(-c2nc3c(NCc4cc(C#N)ccc4F)c(Cl)c(C)nc3cc2F)[nH]1
• InChI: InChI=1S/C30H33ClF2N6O/c1-5-10-30(40,11-9-17(3)6-2)29-36-16-24(38-29)26-22(33)13-23-27(39-26)28(25(31)18(4)37-23)35-15-20-12-19(14-34)7-8-21(20)32/h7-8,12-13,16-17,40H,5-6,9-11,15H2,1-4H3,(H,35,37)(H,36,38)
• InChIKey: SRGCSRGDJZKGIX-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 110.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.08
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile (CID 164574692) is 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile is CCCC(O)(CCC(C)CC)c1ncc(-c2nc3c(NCc4cc(C#N)ccc4F)c(Cl)c(C)nc3cc2F)[nH]1.

What is the InChIKey of 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile?

The InChIKey is SRGCSRGDJZKGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O/c1-5-10-30(40,11-9-17(3)6-2)29-36-16-24(38-29)26-22(33)13-23-27(39-26)28(25(31)18(4)37-23)35-15-20-12-19(14-34)7-8-21(20)32/h7-8,12-13,16-17,40H,5-6,9-11,15H2,1-4H3,(H,35,37)(H,36,38).

What are the key properties of 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile?

3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile has a molecular weight of 567.08 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 164574692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).